ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate

C23H22FNO3Si — CID 10024380

IUPACethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c2cc(C#C[Si](C)(C)C)ccc2c1=O
InChIInChI=1S/C23H22FNO3Si/c1-5-28-23(27)20-15-25(18-9-7-17(24)8-10-18)21-14-16(12-13-29(2,3)4)6-11-19(21)22(20)26/h6-11,14-15H,5H2,1-4H3
InChIKeyXHMLBXYIEQZMOU-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.54
Rot. Bonds3

About ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate

ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate (PubChem CID 10024380) has the molecular formula C23H22FNO3Si and a molecular weight of 407.52 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate
PubChem CID10024380
Molecular FormulaC23H22FNO3Si
Molecular Weight407.52 g/mol
Exact Mass407.14
IUPAC Nameethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c2cc(C#C[Si](C)(C)C)ccc2c1=O
InChIInChI=1S/C23H22FNO3Si/c1-5-28-23(27)20-15-25(18-9-7-17(24)8-10-18)21-14-16(12-13-29(2,3)4)6-11-19(21)22(20)26/h6-11,14-15H,5H2,1-4H3
InChIKeyXHMLBXYIEQZMOU-UHFFFAOYSA-N
XLogP4.54
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethyl]-4-oxoquinoline-3-carboxylate;ethyl 1-(4-fluorophenyl)-6-[2-(2-methylpyrimidin-5-yl)ethynyl]-4-oxoquinoline-3-carboxylate;molecular hydrogen;phosphane;tritium monohydride
CID 159330472
ethyl 1-(4-methoxyphenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxylate
CID 11741701
ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate
CID 142119745
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933
ethyl 7-chloro-1-(7-chloro-3-ethoxycarbonylquinolin-4-yl)-4-oxoquinoline-3-carboxylate
CID 139086657
ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11385492
ethyl 7-chloro-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 134181833
ethyl 5-methoxy-1-(3-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 139890841
ethyl 1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562601
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate (CID 10024380) is ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2)c2cc(C#C[Si](C)(C)C)ccc2c1=O.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate?
The InChIKey is XHMLBXYIEQZMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3Si/c1-5-28-23(27)20-15-25(18-9-7-17(24)8-10-18)21-14-16(12-13-29(2,3)4)6-11-19(21)22(20)26/h6-11,14-15H,5H2,1-4H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate?
ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-oxo-7-(2-trimethylsilylethynyl)quinoline-3-carboxylate is sourced from PubChem (CID 10024380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).